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Information card for entry 4506303
Preview
| Coordinates | 4506303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HMX - 1,4-piperazinedicarboxaldehyde |
|---|---|
| Chemical name | 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 1,4-piperazinedicarboxaldehyde |
| Formula | C10 H18 N10 O10 |
| Calculated formula | C10 H18 N10 O10 |
| SMILES | O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1.O=CN1CCN(C=O)CC1 |
| Title of publication | Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX) |
| Authors of publication | Landenberger, Kira B.; Matzger, Adam J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 3603 |
| a | 13.8386 ± 0.0009 Å |
| b | 6.4188 ± 0.0005 Å |
| c | 20.7476 ± 0.0016 Å |
| α | 90° |
| β | 104.246 ± 0.007° |
| γ | 90° |
| Cell volume | 1786.3 ± 0.2 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1536 |
| Residual factor for significantly intense reflections | 0.0937 |
| Weighted residual factors for significantly intense reflections | 0.2484 |
| Weighted residual factors for all reflections included in the refinement | 0.3361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.199 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179599 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/63. |
4506303.cif |
| 113358 | 2014-05-11 | cif/ Updating files of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 Original log message: Adding full bibliography for 4506298--4506304.cif. |
4506303.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506303.cif |
| 62227 | 2012-07-07 | cif/ Adding structures of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 via cif-deposit CGI script. |
4506303.cif |
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